4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid

C24H23N3O5S — CID 22509150

IUPAC4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
SMILESCn1c2c(c(=O)n(Cc3ccc(S(=O)(=O)O)cc3)c1=O)CN(CC#Cc1ccccc1)CC2
InChIInChI=1S/C24H23N3O5S/c1-25-22-13-15-26(14-5-8-18-6-3-2-4-7-18)17-21(22)23(28)27(24(25)29)16-19-9-11-20(12-10-19)33(30,31)32/h2-4,6-7,9-12H,13-17H2,1H3,(H,30,31,32)
InChIKeyJUZLQFSIPRVCBA-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.25
Rot. Bonds4

About 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid

4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid (PubChem CID 22509150) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
PubChem CID22509150
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid
SMILESCn1c2c(c(=O)n(Cc3ccc(S(=O)(=O)O)cc3)c1=O)CN(CC#Cc1ccccc1)CC2
InChIInChI=1S/C24H23N3O5S/c1-25-22-13-15-26(14-5-8-18-6-3-2-4-7-18)17-21(22)23(28)27(24(25)29)16-19-9-11-20(12-10-19)33(30,31)32/h2-4,6-7,9-12H,13-17H2,1H3,(H,30,31,32)
InChIKeyJUZLQFSIPRVCBA-UHFFFAOYSA-N
XLogP1.25
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid (CID 22509150) is 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid is Cn1c2c(c(=O)n(Cc3ccc(S(=O)(=O)O)cc3)c1=O)CN(CC#Cc1ccccc1)CC2.
What is the InChIKey of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
The InChIKey is JUZLQFSIPRVCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-25-22-13-15-26(14-5-8-18-6-3-2-4-7-18)17-21(22)23(28)27(24(25)29)16-19-9-11-20(12-10-19)33(30,31)32/h2-4,6-7,9-12H,13-17H2,1H3,(H,30,31,32).
What are the key properties of 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid?
4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid has a molecular weight of 465.53 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-2,4-dioxo-6-(3-phenylprop-2-ynyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 22509150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).